Thermodynamic functions of rotational equilibria in ethyl acetate and monohaloacetates

Equilibrium solvent effect in the framew

Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria

✍ Carlo Adamo; Francesco Lelj 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 636 KB

As a first step toward a detailed study of solvent effects on inorganic reaction mechanisms, we have introduced the selfconsistent reaction field in a density functional scheme. To test our results, we have studied the thermodynamics of the tautomerization reactions of formamide and 2-pyridone, for